N-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 561807
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: n1c2[nH]ccc2ccc1NC(Cn1nccc1)C
• Canonical SMILES: CC(Cn1cccn1)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H15N5/c1-10(9-18-8-2-6-15-18)16-12-4-3-11-5-7-14-13(11)17-12/h2-8,10H,9H2,1H3,(H2,14,16,17)
• InChIKey: WRLQKILYZUTWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[1-(pyrazol-1-yl)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2883443
• LogD (pH = 7.4): 1.9149979
• Log P: 1.935189
• Molar Refractivity: 82.8587 cm^3
• Polarizability: 26.956884 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.64
• LOG S: -2.36
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4